Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1103/PhysRevE.101.052603 http://hdl.handle.net/11449/196864 |
Resumo: | Classical Poisson-Boltzmann theory represents a mean-field description of the electric double layer in the presence of only Coulomb interactions. However, aqueous solvents hydrate ions, which gives rise to additional hydration-mediated ion-ion interactions. Experimental and computational studies suggest damped oscillations to be a characteristic feature of these hydration-mediated interactions. We have therefore incorporated oscillating Yukawa potentials into the mean-field description of the electric double layer. This is accomplished by allowing the decay length of the Yukawa potential to be complex valued. Ion specificity emerges from assigning individual strengths and phases to the Yukawa potential for anion-anion, anion-cation, and cation-cation pairs as well as for anions and cations interacting with an electrode or macroion. Excluded volume interactions between ions are approximated by replacing the ideal gas entropy by that of a lattice gas. We derive mean-field equations for the Coulomb and Yukawa potentials and use their solutions to compute the differential capacitance for an isolated planar electrode and the pressure that acts between two planar, like-charged macroion surfaces. Attractive interactions appear if the surface charge density of the macroions is sufficiently small. |
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Repositório Institucional da UNESP |
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Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentialsClassical Poisson-Boltzmann theory represents a mean-field description of the electric double layer in the presence of only Coulomb interactions. However, aqueous solvents hydrate ions, which gives rise to additional hydration-mediated ion-ion interactions. Experimental and computational studies suggest damped oscillations to be a characteristic feature of these hydration-mediated interactions. We have therefore incorporated oscillating Yukawa potentials into the mean-field description of the electric double layer. This is accomplished by allowing the decay length of the Yukawa potential to be complex valued. Ion specificity emerges from assigning individual strengths and phases to the Yukawa potential for anion-anion, anion-cation, and cation-cation pairs as well as for anions and cations interacting with an electrode or macroion. Excluded volume interactions between ions are approximated by replacing the ideal gas entropy by that of a lattice gas. We derive mean-field equations for the Coulomb and Yukawa potentials and use their solutions to compute the differential capacitance for an isolated planar electrode and the pressure that acts between two planar, like-charged macroion surfaces. Attractive interactions appear if the surface charge density of the macroions is sufficiently small.North Dakota Space Grant ConsortiumFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)ND EPSCoRNorth Dakota State Univ, Dept Phys, Fargo, ND 58108 USASao Paulo State Univ, Dept Phys, Inst Biosci Humanities & Exact Sci, Sao Jose Do Rio Preto, SP, BrazilSao Paulo State Univ, Dept Phys, Inst Biosci Humanities & Exact Sci, Sao Jose Do Rio Preto, SP, BrazilFAPESP: 2018/01841-2FAPESP: 2017/21772-2Amer Physical SocNorth Dakota State UnivUniversidade Estadual Paulista (Unesp)Spaight, JohnDowning, RachelMay, SylvioCarvalho, Sidney J. de [UNESP]Bossa, Guilherme Volpe [UNESP]2020-12-10T19:58:33Z2020-12-10T19:58:33Z2020-05-08info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article12http://dx.doi.org/10.1103/PhysRevE.101.052603Physical Review E. College Pk: Amer Physical Soc, v. 101, n. 5, 12 p., 2020.2470-0045http://hdl.handle.net/11449/19686410.1103/PhysRevE.101.052603WOS:000531187400005Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysical Review Einfo:eu-repo/semantics/openAccess2021-10-23T09:05:59Zoai:repositorio.unesp.br:11449/196864Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T18:47:19.418594Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials |
title |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials |
spellingShingle |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials Spaight, John |
title_short |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials |
title_full |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials |
title_fullStr |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials |
title_full_unstemmed |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials |
title_sort |
Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials |
author |
Spaight, John |
author_facet |
Spaight, John Downing, Rachel May, Sylvio Carvalho, Sidney J. de [UNESP] Bossa, Guilherme Volpe [UNESP] |
author_role |
author |
author2 |
Downing, Rachel May, Sylvio Carvalho, Sidney J. de [UNESP] Bossa, Guilherme Volpe [UNESP] |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
North Dakota State Univ Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Spaight, John Downing, Rachel May, Sylvio Carvalho, Sidney J. de [UNESP] Bossa, Guilherme Volpe [UNESP] |
description |
Classical Poisson-Boltzmann theory represents a mean-field description of the electric double layer in the presence of only Coulomb interactions. However, aqueous solvents hydrate ions, which gives rise to additional hydration-mediated ion-ion interactions. Experimental and computational studies suggest damped oscillations to be a characteristic feature of these hydration-mediated interactions. We have therefore incorporated oscillating Yukawa potentials into the mean-field description of the electric double layer. This is accomplished by allowing the decay length of the Yukawa potential to be complex valued. Ion specificity emerges from assigning individual strengths and phases to the Yukawa potential for anion-anion, anion-cation, and cation-cation pairs as well as for anions and cations interacting with an electrode or macroion. Excluded volume interactions between ions are approximated by replacing the ideal gas entropy by that of a lattice gas. We derive mean-field equations for the Coulomb and Yukawa potentials and use their solutions to compute the differential capacitance for an isolated planar electrode and the pressure that acts between two planar, like-charged macroion surfaces. Attractive interactions appear if the surface charge density of the macroions is sufficiently small. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-10T19:58:33Z 2020-12-10T19:58:33Z 2020-05-08 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1103/PhysRevE.101.052603 Physical Review E. College Pk: Amer Physical Soc, v. 101, n. 5, 12 p., 2020. 2470-0045 http://hdl.handle.net/11449/196864 10.1103/PhysRevE.101.052603 WOS:000531187400005 |
url |
http://dx.doi.org/10.1103/PhysRevE.101.052603 http://hdl.handle.net/11449/196864 |
identifier_str_mv |
Physical Review E. College Pk: Amer Physical Soc, v. 101, n. 5, 12 p., 2020. 2470-0045 10.1103/PhysRevE.101.052603 WOS:000531187400005 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Review E |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
12 |
dc.publisher.none.fl_str_mv |
Amer Physical Soc |
publisher.none.fl_str_mv |
Amer Physical Soc |
dc.source.none.fl_str_mv |
Web of Science reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128978763907072 |